1,1,2,2,3,4,5,6,6,6-decafluorohex-4-ene-1-sulfonic acid

C6H2F10O3S — CID 165364116

IUPAC1,1,2,2,3,4,5,6,6,6-decafluorohex-4-ene-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F
InChIInChI=1S/C6H2F10O3S/c7-1(3(9)5(12,13)14)2(8)4(10,11)6(15,16)20(17,18)19/h2H,(H,17,18,19)
InChIKeyZHIXQINEHBMCSU-UHFFFAOYSA-N
MW344.13 g/mol
LogP3.15
Rot. Bonds4

About 1,1,2,2,3,4,5,6,6,6-decafluorohex-4-ene-1-sulfonic acid

1,1,2,2,3,4,5,6,6,6-decafluorohex-4-ene-1-sulfonic acid (PubChem CID 165364116) has the molecular formula C6H2F10O3S and a molecular weight of 344.13 g/mol. Its IUPAC name is 1,1,2,2,3,4,5,6,6,6-decafluorohex-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,4,5,6,6,6-decafluorohex-4-ene-1-sulfonic acid
PubChem CID165364116
Molecular FormulaC6H2F10O3S
Molecular Weight344.13 g/mol
Exact Mass343.96
IUPAC Name1,1,2,2,3,4,5,6,6,6-decafluorohex-4-ene-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F
InChIInChI=1S/C6H2F10O3S/c7-1(3(9)5(12,13)14)2(8)4(10,11)6(15,16)20(17,18)19/h2H,(H,17,18,19)
InChIKeyZHIXQINEHBMCSU-UHFFFAOYSA-N
XLogP3.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,5,6,7,7,7-dodecafluorohept-5-ene-1-sulfonic acid
CID 165362882
(4E,6E)-1,1,2,2,3,4,5,6,7,8,8,8-dodecafluoroocta-4,6-diene-1-sulfonic acid
CID 168509889
1,1,2,2,3,3,4,5,6,6,6-undecafluorohex-4-ene-1-sulfonic acid
CID 155293424
1,1,2,2-tetrafluoro-3-hydroxybutane-1-sulfonic acid
CID 151990025
potassium;hydride;1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid
CID 173464040
1,1,2,2,3,3,4-heptafluoropentane-1-sulfonic acid
CID 122480790
lithium;hydride;1,1,2,2,2-pentafluoroethanesulfonic acid
CID 173036129
(Z)-1,2,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-ene-1-sulfonic acid
CID 163323974
trifluoromethanesulfonic acid cyanide
CID 171930627
methanethiol;trifluoromethanesulfonic acid
CID 171923949
(E)-1,1,2,2,3,3,4,5,6,6,7,7,8,8,8-pentadecafluorooct-4-ene-1-sulfonic acid
CID 139595815
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
CID 174978551

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,4,5,6,6,6-decafluorohex-4-ene-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,4,5,6,6,6-decafluorohex-4-ene-1-sulfonic acid (CID 165364116) is 1,1,2,2,3,4,5,6,6,6-decafluorohex-4-ene-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,4,5,6,6,6-decafluorohex-4-ene-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,4,5,6,6,6-decafluorohex-4-ene-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,4,5,6,6,6-decafluorohex-4-ene-1-sulfonic acid?
The InChIKey is ZHIXQINEHBMCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F10O3S/c7-1(3(9)5(12,13)14)2(8)4(10,11)6(15,16)20(17,18)19/h2H,(H,17,18,19).
What are the key properties of 1,1,2,2,3,4,5,6,6,6-decafluorohex-4-ene-1-sulfonic acid?
1,1,2,2,3,4,5,6,6,6-decafluorohex-4-ene-1-sulfonic acid has a molecular weight of 344.13 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,4,5,6,6,6-decafluorohex-4-ene-1-sulfonic acid is sourced from PubChem (CID 165364116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).